methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C20H26BrF2N3O6 — CID 138516576

IUPACmethyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESC/N=N/N(C(C)Br)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](C(=O)OC)[C@@H]1OCC(F)F
InChIInChI=1S/C20H26BrF2N3O6/c1-11(21)26(25-24-2)15-16-13(9-30-20(32-16)12-7-5-4-6-8-12)31-18(19(27)28-3)17(15)29-10-14(22)23/h4-8,11,13-18,20H,9-10H2,1-3H3/b25-24+/t11?,13-,15+,16+,17-,18-,20?/m1/s1
InChIKeyUAXZZENMDYWWLA-HFIZJBJESA-N
MW522.34 g/mol
LogP3.10
Rot. Bonds8

About methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 138516576) has the molecular formula C20H26BrF2N3O6 and a molecular weight of 522.34 g/mol. Its IUPAC name is methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID138516576
Molecular FormulaC20H26BrF2N3O6
Molecular Weight522.34 g/mol
Exact Mass521.10
IUPAC Namemethyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESC/N=N/N(C(C)Br)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](C(=O)OC)[C@@H]1OCC(F)F
InChIInChI=1S/C20H26BrF2N3O6/c1-11(21)26(25-24-2)15-16-13(9-30-20(32-16)12-7-5-4-6-8-12)31-18(19(27)28-3)17(15)29-10-14(22)23/h4-8,11,13-18,20H,9-10H2,1-3H3/b25-24+/t11?,13-,15+,16+,17-,18-,20?/m1/s1
InChIKeyUAXZZENMDYWWLA-HFIZJBJESA-N
XLogP3.10
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 138516576) is methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is C/N=N/N(C(C)Br)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](C(=O)OC)[C@@H]1OCC(F)F.
What is the InChIKey of methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is UAXZZENMDYWWLA-HFIZJBJESA-N. The full InChI is InChI=1S/C20H26BrF2N3O6/c1-11(21)26(25-24-2)15-16-13(9-30-20(32-16)12-7-5-4-6-8-12)31-18(19(27)28-3)17(15)29-10-14(22)23/h4-8,11,13-18,20H,9-10H2,1-3H3/b25-24+/t11?,13-,15+,16+,17-,18-,20?/m1/s1.
What are the key properties of methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 522.34 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6R,7R,8R,8aR)-8-[1-bromoethyl-(methyldiazenyl)amino]-7-(2,2-difluoroethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 138516576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).